Kadcoccilactone B
PubChem CID: 24970757
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| Compound Synonyms | Kadcoccilactone B, 1035129-91-9, KadcoccilactoneB, (1S,3R,7R,10S,13R,14S,17S,18R)-1,14-dihydroxy-9,9,18-trimethyl-17-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-4,8-dioxapentacyclo(11.7.0.03,7.03,10.014,18)icosan-5-one, (1S,3R,7R,10S,13R,14S,17S,18R)-1,14-dihydroxy-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one, CHEMBL450996 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,10S,13R,14S,17S,18R)-1,14-dihydroxy-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C29H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCYIJPSZTKEWLZ-CAQIMXKKSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.539 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.143 |
| Compound Name | Kadcoccilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.934917600000002 |
| Inchi | InChI=1S/C29H42O7/c1-16-6-7-19(34-24(16)31)17(2)18-10-11-29(33)21-9-8-20-25(3,4)35-22-14-23(30)36-28(20,22)15-27(21,32)13-12-26(18,29)5/h6,17-22,32-33H,7-15H2,1-5H3/t17-,18-,19-,20-,21+,22+,26+,27-,28+,29-/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@@H]2CC[C@]3([C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients